CID 171516728

C51H65N8O6SSi2 — CID 171516728

IUPAC—
SMILESCCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)CC1(C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C2[Si][C@@H]2C1C(=O)C(=C(C)C)N(C)C(=O)N1[C@H](C)CN(C)C[C@H]1C
InChIInChI=1S/C51H65N8O6SSi2/c1-12-57-37-18-17-31-21-33(37)34(41(57)32-15-13-19-52-44(32)50(8,67)64-11)22-49(6,7)27-65-46(61)35-16-14-20-58(54-35)47(62)51(23-38-53-36(31)26-66-38)39(43-45(51)68-43)42(60)40(28(2)3)56(10)48(63)59-29(4)24-55(9)25-30(59)5/h13,15,17-19,21,26,29-30,35,39,43,45,54H,12,14,16,20,22-25,27H2,1-11H3/t29-,30-,35+,39?,43-,45?,50-,51?/m1/s1
InChIKeyCRSVQWCKOXWQNG-DPSUERDZSA-N
MW974.37 g/mol
LogP6.85
Rot. Bonds7

About CID 171516728

CID 171516728 (PubChem CID 171516728) has the molecular formula C51H65N8O6SSi2 and a molecular weight of 974.37 g/mol.

Molecular Properties

Compound NameCID 171516728
PubChem CID171516728
Molecular FormulaC51H65N8O6SSi2
Molecular Weight974.37 g/mol
Exact Mass973.43
IUPAC Name—
SMILESCCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)CC1(C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C2[Si][C@@H]2C1C(=O)C(=C(C)C)N(C)C(=O)N1[C@H](C)CN(C)C[C@H]1C
InChIInChI=1S/C51H65N8O6SSi2/c1-12-57-37-18-17-31-21-33(37)34(41(57)32-15-13-19-52-44(32)50(8,67)64-11)22-49(6,7)27-65-46(61)35-16-14-20-58(54-35)47(62)51(23-38-53-36(31)26-66-38)39(43-45(51)68-43)42(60)40(28(2)3)56(10)48(63)59-29(4)24-55(9)25-30(59)5/h13,15,17-19,21,26,29-30,35,39,43,45,54H,12,14,16,20,22-25,27H2,1-11H3/t29-,30-,35+,39?,43-,45?,50-,51?/m1/s1
InChIKeyCRSVQWCKOXWQNG-DPSUERDZSA-N
XLogP6.85
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.37
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 165407526
CID 165407526
CID 166144917
CID 166144917
CID 174282085
CID 174282085
N-[(2S)-1-[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-7,3'-thiazetidine]-2'-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methoxypropan-2-yl)-N-methylazetidine-1-carboxamide
CID 171516437
CID 165407676
CID 165407676
CID 166144324
CID 166144324
CID 171516477
CID 171516477
3-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-1-(2-methoxy-2-methylpropyl)-1-methylurea
CID 164726330
CID 171517159
CID 171517159
7-amino-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
CID 175626054
(13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
CID 162762665
1-(cyclopropylmethyl)-3-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-1-methylurea
CID 162764024

Frequently Asked Questions

What is the IUPAC name of CID 171516728?
The IUPAC name of CID 171516728 (CID 171516728) is not available.
What is the SMILES notation for CID 171516728?
The canonical SMILES for CID 171516728 is CCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)CC1(C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C2[Si][C@@H]2C1C(=O)C(=C(C)C)N(C)C(=O)N1[C@H](C)CN(C)C[C@H]1C.
What is the InChIKey of CID 171516728?
The InChIKey is CRSVQWCKOXWQNG-DPSUERDZSA-N. The full InChI is InChI=1S/C51H65N8O6SSi2/c1-12-57-37-18-17-31-21-33(37)34(41(57)32-15-13-19-52-44(32)50(8,67)64-11)22-49(6,7)27-65-46(61)35-16-14-20-58(54-35)47(62)51(23-38-53-36(31)26-66-38)39(43-45(51)68-43)42(60)40(28(2)3)56(10)48(63)59-29(4)24-55(9)25-30(59)5/h13,15,17-19,21,26,29-30,35,39,43,45,54H,12,14,16,20,22-25,27H2,1-11H3/t29-,30-,35+,39?,43-,45?,50-,51?/m1/s1.
What are the key properties of CID 171516728?
CID 171516728 has a molecular weight of 974.37 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171516728 is sourced from PubChem (CID 171516728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).